N-(2-Hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt - ≥98% , CAS No.82692-88-4

CAS: 82692-88-4 Cat. No.: H102992 Molecular Weight: 313.30

GRADE & PURITY ≥98%

Synonyms

3-(3,5-Dimethoxyanilino)-2-hydroxypropanesulfonic Acid Sodium Salt | Sodium 3-(3,5-Dimethoxyanilino)-2-hydroxypropanesulfonate | HDAOS

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-(3, 5-Dimethoxyanilino)-2-hydroxypropanesulfonic Acid Sodium Salt | Sodium 3-(3, 5-Dimethoxyanilino)-2-hydroxypropanesulfonate | HDAOS

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769530
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769530
• Canonical Smiles: COC1=CC(=CC(=C1)NCC(CS(=O)(=O)[O-])O)OC.[Na+]
• IUPAC Name: sodium;3-(3,5-dimethoxyanilino)-2-hydroxypropane-1-sulfonate
• InChIKey: SVLRFMQGKVFRTB-UHFFFAOYSA-M
• INCHI: 1S/C11H17NO6S.Na/c1-17-10-3-8(4-11(5-10)18-2)12-6-9(13)7-19(14,15)16;/h3-5,9,12-13H,6-7H2,1-2H3,(H,14,15,16);/q;+1/p-1
• Isomeric SMILES: COC1=CC(=CC(=C1)NCC(CS(=O)(=O)[O-])O)OC.[Na+]
• WGK Germany: 3
• Molecular Weight: 313.30
• Reaxy-Rn: 37820666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37820666&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Aminophenyl ethers Methoxyanilines Anisoles Phenoxy compounds Phenylalkylamines Secondary alkylarylamines Alkyl aryl ethers Organosulfonic acids Sulfonyls Alkanesulfonic acids 1,2-aminoalcohols Secondary alcohols Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Aniline or substituted anilines - Phenoxy compound - Anisole - Phenol ether - Phenylalkylamine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Organosulfonic acid - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Alkanesulfonic acid - 1,2-aminoalcohol - Secondary alcohol - Ether - Organic alkali metal salt - Secondary amine - Organic sodium salt - Alcohol - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Amine - Organic oxygen compound - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Heat sensitive
• Molecular Weight: 313.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 313.06 Da
• Monoisotopic Mass: 313.06 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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